Teaching directory
Course 2024-2025

Programming Methods for High-Performance Computing [SPHYM126]

  • 3 credits
  • 15h+15h
  • 1st quarter
Language of instruction: French / Français

Learning outcomes

The student will learn advanced programming techniques and the use in command lines of free and performant tools. The main objective of this course is parallel programming (OpenMP, MPI and OpenACC libraries). The student will apply finite-difference techniques for the resolution of typical problems in physics. The student will also get notions of Unix as required for the use of a computer cluster.

Content

Working with command lines. Installation of a complete work environment with free and performant tools. Advanced use of the gfortran compiler (compilation using a Makefile, optimization, debugger, profiling). Techniques of Parallel Programming : 1. General notions of parallelism 2. Parallelization using OpenMP 3. Parallelization using MPI 4. Parallelization with job arrays 5. Parallelization on a GPU with OpenCC. Finite-Difference Methods : 1. Numerical derivatives 2. Electrostatics 3. Schrödinger's equation 4. Numerical stability. Introduction to Evolutionary Computing (Machine Learning). Notions of Unix and initiation to the use of a computer cluster.

WARNING : this course is meant for students with very good programming skills in Fortran 90.

Table of contents

1. Advanced use of the gfortran compiler
    working with command lines
    Makefile, debugger, profiling
    Introduction to the cluster (Linux, ifort compiler)
    Fortran 90 : advanced notions
 
2. Finite Differences methods
    Numerical Derivatives
    Electrostatics
       Equation of Laplace, equation of Poisson
       Direct approach by the resolution of a system of linear equations
       Method of Jacobi, method of Gauss-Seidel, method of over-relaxation
    Equation of Schrödinger
       Eigensystem approach
          Eigenstates of a potential
          Band structures
       Continued fractions
          Eigenstates of a potential
          Transmission through a potential barrier
       Time-dependent Schrödinger's equation
    Numerical stability of a discretization scheme
 
3. General notions of parallelism
    concepts of cpu time, wallclock time, speedup, efficiency, load balancing, multithreading
    Amdahl's law, how to parallelize
    automatic parallelization with ifort
 
4. Parallelization with OpenMP
    OpenMP with gfortran and ifort
    scripts to use on the cluster
    presentation of the OpenMP library
 
5. Parallelization with MPI
    MPI with gfortran and PGI
    scripts to use on the cluster
    presentation of the MPI library
 
6. Use of jobarrays on the cluster
    Execution of parallel scripts on Windows
 
7. Parallelization with OpenACC (GPU)
    PGI Compiler & PGI Profiler
    scripts to use on the cluster
    presentation of the OpenACC library
    comparison between different methods of the parallelization of Poisson's equation
 
8. Introduction to Evolutionary Computing
    Genetic Algorithms, Genetic Programming, Artificial Intelligence
    Demonstration : Supervised Learning on MNIST with TensorFlow
    Demonstration : Deep Reinforcement Learning (Deep Q-Learning) on Breakout
 
There is a syllabus for the Finite Differences methods.

Exercises description

Use in command lines of the gfortran compiler. Compilation using a Makefile. Installation of a complete work environment. Compilation of a program that uses OpenMP. Numerical resolution of Poisson's equation. Calculation of the bound states of an harmonic potential. Calculation of the band structure of a periodic potential. Calculation of electronic scattering through a potential barrier. Parallelization of one of these problems with OpenMP or OpenACC. Introduction to Unix and to the use of a computer cluster.

Co-requisites

Méthodes numériques pour la physique [SPHYM123]

Teaching methods

The theory will be presented using a videoprojector. The exercises will be done on either a personnal computer or in a computer room.

Evaluations

The exam will essentially evaluate the work achieved during practical sessions. The student will have to show that he acquired the different techniques presented in the course. He will present his solutions for the exercises that come with this course.

Language of instruction

French / Français

Location for course

NAMUR

Organizer

Faculté des sciences
Rue de Bruxelles, 61
5000 NAMUR

Degree of Reference

Master's Degree